ChemSpider 2D Image | [(2s,5r,6r)-4-[(2s)-1-(Tert-Butylsulfonyl)butan-2-Yl]-6-(3-Chlorophenyl)-5-(4-Chlorophenyl)-3-Oxomorpholin-2-Yl]acetic Acid | C26H31Cl2NO6S

[(2s,5r,6r)-4-[(2s)-1-(Tert-Butylsulfonyl)butan-2-Yl]-6-(3-Chlorophenyl)-5-(4-Chlorophenyl)-3-Oxomorpholin-2-Yl]acetic Acid

  • Molecular FormulaC26H31Cl2NO6S
  • Average mass556.498 Da
  • Monoisotopic mass555.124939 Da
  • ChemSpider ID34237566
  • defined stereocentres - 4 of 4 defined stereocentres


More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

[(2s,5r,6r)-4-[(2s)-1-(Tert-Butylsulfonyl)butan-2-Yl]-6-(3-Chlorophenyl)-5-(4-Chlorophenyl)-3-Oxomorpholin-2-Yl]acetic Acid
[(2S,5R,6R)-6-(3-Chlorophenyl)-5-(4-chlorophenyl)-4-{(2S)-1-[(2-methyl-2-propanyl)sulfonyl]-2-butanyl}-3-oxo-2-morpholinyl]acetic acid [ACD/IUPAC Name]
[(2S,5R,6R)-6-(3-Chlorphenyl)-5-(4-chlorphenyl)-4-{(2S)-1-[(2-methyl-2-propanyl)sulfonyl]-2-butanyl}-3-oxo-2-morpholinyl]essigsäure [German] [ACD/IUPAC Name]
2-Morpholineacetic acid, 6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(1S)-1-[[(1,1-dimethylethyl)sulfonyl]methyl]propyl]-3-oxo-, (2S,5R,6R)- [ACD/Index Name]
Acide [(2S,5R,6R)-6-(3-chlorophényl)-5-(4-chlorophényl)-4-{(2S)-1-[(2-méthyl-2-propanyl)sulfonyl]-2-butanyl}-3-oxo-2-morpholinyl]acétique [French] [ACD/IUPAC Name]
2U7

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 749.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 114.6±3.0 kJ/mol
Flash Point: 406.8±32.9 °C
Index of Refraction: 1.573
Molar Refractivity: 140.0±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 5.59
ACD/LogD (pH 5.5): 3.12
ACD/BCF (pH 5.5): 58.74
ACD/KOC (pH 5.5): 230.68
ACD/LogD (pH 7.4): 1.41
ACD/BCF (pH 7.4): 1.14
ACD/KOC (pH 7.4): 4.47
Polar Surface Area: 109 Å2
Polarizability: 55.5±0.5 10-24cm3
Surface Tension: 49.0±3.0 dyne/cm
Molar Volume: 425.2±3.0 cm3

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